[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C55H82O6 — CID 138142023

About [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138142023) has the molecular formula C55H82O6 and a molecular weight of 839.26 g/mol. Its IUPAC name is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138142023
• Molecular Formula: C55H82O6
• Molecular Weight: 839.26 g/mol
• Exact Mass: 838.61
• IUPAC Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C55H82O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h7-8,10-11,14-20,23-25,27-28,30-31,33-34,37,39-40,42,52H,4-6,9,12-13,21-22,26,29,32,35-36,38,41,43-51H2,1-3H3/b10-7-,11-8-,17-14-,18-15-,19-16-,23-20-,25-24-,28-27-,33-31-,34-30-,40-37-,42-39-
• InChIKey: DDGJJNQJHBOYFT-ZZMIRWDLSA-N
• XLogP: 15.30
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.26
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138142023) is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is DDGJJNQJHBOYFT-ZZMIRWDLSA-N. The full InChI is InChI=1S/C55H82O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h7-8,10-11,14-20,23-25,27-28,30-31,33-34,37,39-40,42,52H,4-6,9,12-13,21-22,26,29,32,35-36,38,41,43-51H2,1-3H3/b10-7-,11-8-,17-14-,18-15-,19-16-,23-20-,25-24-,28-27-,33-31-,34-30-,40-37-,42-39-.

What are the key properties of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 839.26 g/mol, XLogP of 15.30, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138142023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).